[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H12FNO5 — CID 2445545

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1cccc(F)c1
InChIInChI=1S/C13H12FNO5/c14-9-2-1-3-10(6-9)15-12(16)8-20-13(17)11-7-18-4-5-19-11/h1-3,6-7H,4-5,8H2,(H,15,16)
InChIKeyBOWBOMSABBRBGU-UHFFFAOYSA-N
MW281.24 g/mol
LogP1.20
Rot. Bonds4

About [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2445545) has the molecular formula C13H12FNO5 and a molecular weight of 281.24 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2445545
Molecular FormulaC13H12FNO5
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1cccc(F)c1
InChIInChI=1S/C13H12FNO5/c14-9-2-1-3-10(6-9)15-12(16)8-20-13(17)11-7-18-4-5-19-11/h1-3,6-7H,4-5,8H2,(H,15,16)
InChIKeyBOWBOMSABBRBGU-UHFFFAOYSA-N
XLogP1.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(4-fluoroanilino)-2-oxoacetate
CID 2774365
[2-(3,4-Difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584018
N6-phenyl-4-methyl-2-oxo-2H-pyran-6-carboxamide
CID 2739567
N-(3,4-difluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18170542
Acetoxyacetanilide
CID 247117
N-(3,4-difluorophenyl)-2-ethoxyacetamide
CID 2163016
(2-Anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2488438
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6293464
[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2100846
[2-(2,4-Dibromoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2359506
[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2407821

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2445545) is [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is BOWBOMSABBRBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5/c14-9-2-1-3-10(6-9)15-12(16)8-20-13(17)11-7-18-4-5-19-11/h1-3,6-7H,4-5,8H2,(H,15,16).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 281.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2445545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).